New complete orthonormal sets of exponential-type orbitals and their application to translation of Slater orbitals

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dc.contributor.authorGuseinov, Israfil Isa
dc.date.accessioned2025-01-27T20:45:56Z
dc.date.available2025-01-27T20:45:56Z
dc.date.issued2002
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractThe new complete orthonormal sets of exponential-type orbitals (ETOs) are introduced in closed form as functions of the exponential, the complex or real regular solid spherical harmonic, and the generalized Laguerre polynomials, Psi(nml)(alpha/)(zeta,(r) over right arrow) = (-1)(alpha) [(2zeta)(3)(n-l-1)!/(2n)(alpha)[(n+l-alpha)!(3)](1/2) (2zetar)(l)e(-zetarL2l=2-alpha)/(n+l+1-alpha) (2zetar)S-lm(theta,phi), where alpha = 1,0,-1,-2,-3,.... These Psi(alpha)-ETOs are represented as finite linear combinations of Slater-type orbitals (STOs). The Coulomb Sturmian and Lambda ETOs are the special classes of Psi(alpha)-ETOs for alpha = 1 and alpha = 0, respectively. By the use of Psi(alpha)-ETOs the simpler expansion formulas for translation of STOs are derived. The translation coefficients are presented by a linear combination of overlap integrals. The final results are especially useful for machine computations of arbitrary multielectron multicenter molecular integrals over STOs that arise in the Hartree-Fock-Roothaan approximation and also in the Hylleraas correlated wave function method which play a significant role in theory and application to quantum mechanics of atoms, molecules, and solids. (C) 2002 Wiley Periodicals, Inc. Int.
dc.identifier.doi10.1002/qua.927
dc.identifier.endpage118
dc.identifier.issn0020-7608
dc.identifier.issue1
dc.identifier.scopus2-s2.0-0037026968
dc.identifier.scopusqualityQ2
dc.identifier.startpage114
dc.identifier.urihttps://doi.org/10.1002/qua.927
dc.identifier.urihttps://hdl.handle.net/20.500.12428/24763
dc.identifier.volume90
dc.identifier.wosWOS:000177860300014
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherJohn Wiley & Sons Inc
dc.relation.ispartofInternational Journal of Quantum Chemistry
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectexponential-type orbital
dc.subjectSlater-type orbital
dc.subjectoverlap integral
dc.subjectmultielectron molecular integral
dc.titleNew complete orthonormal sets of exponential-type orbitals and their application to translation of Slater orbitals
dc.typeArticle

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